ethyl 1-benzyl-5-(1-methoxypropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 361043
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(nn(c1CCN(C2)C(COC)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: COCC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)OCC)C
• InChI: InChI=1S/C20H27N3O3/c1-4-26-20(24)19-17-13-22(15(2)14-25-3)11-10-18(17)23(21-19)12-16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3
• InChIKey: SIUODTGNGXHIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(1-methoxypropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(1-methoxypropan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(2-methoxy-1-methylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5288243
• LogD (pH = 7.4): 2.6416478
• Log P: 2.7138987
• 摩尔折射率: 113.2784 cm^3
• 极化性: 39.06501 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.52
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5